[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate

C225H296N24O36+4 — CID 159492301

About [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate

[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate (PubChem CID 159492301) has the molecular formula C225H296N24O36+4 and a molecular weight of 3912.97 g/mol. Its IUPAC name is [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate.

Molecular Properties

• Compound Name: [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate
• PubChem CID: 159492301
• Molecular Formula: C225H296N24O36+4
• Molecular Weight: 3912.97 g/mol
• Exact Mass: 3910.20
• IUPAC Name: [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate
• SMILES: Cc1cc(C[N+]2(CC(=O)CC(CCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)cc(C)c1OC(=O)CCc1cn(C(n2cc(CCC(=O)Oc3c(C)cc(C[N+]4(CC(=O)C[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)CC(Cc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]5(C)CO5)CCOCC4)cc3C)nn2)(n2cc(CCC(=O)Oc3c(C)cc(C[N+]4(CC(=O)C[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]5(C)CO5)CCOCC4)cc3C)nn2)n2cc(CCC(=O)Oc3c(C)cc(C[N+]4(CC(=O)C[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]5(C)CO5)CCOCC4)cc3C)nn2)nn1
• InChI: InChI=1S/C225H292N24O36/c1-145(2)101-189(197(254)125-177(117-165-61-45-33-46-62-165)217(270)230-193(105-149(9)10)209(262)221(25)141-278-221)226-213(266)173(73-69-161-53-37-29-38-54-161)121-185(250)137-246(85-93-274-94-86-246)133-169-109-153(17)205(154(18)110-169)282-201(258)81-77-181-129-242(238-234-181)225(243-130-182(235-239-243)78-82-202(259)283-206-155(19)111-170(112-156(206)20)134-247(87-95-275-96-88-247)138-186(251)122-174(74-70-162-55-39-30-40-56-162)214(267)227-190(102-146(3)4)198(255)126-178(118-166-63-47-34-48-64-166)218(271)231-194(106-150(11)12)210(263)222(26)142-279-222,244-131-183(236-240-244)79-83-203(260)284-207-157(21)113-171(114-158(207)22)135-248(89-97-276-98-90-248)139-187(252)123-175(75-71-163-57-41-31-42-58-163)215(268)228-191(103-147(5)6)199(256)127-179(119-167-65-49-35-50-66-167)219(272)232-195(107-151(13)14)211(264)223(27)143-280-223)245-132-184(237-241-245)80-84-204(261)285-208-159(23)115-172(116-160(208)24)136-249(91-99-277-100-92-249)140-188(253)124-176(76-72-164-59-43-32-44-60-164)216(269)229-192(104-148(7)8)200(257)128-180(120-168-67-51-36-52-68-168)220(273)233-196(108-152(15)16)212(265)224(28)144-281-224/h29-68,109-116,129-132,145-152,173-180,189-196H,69-108,117-128,133-144H2,1-28H3,(H4-4,226,227,228,229,230,231,232,233,266,267,268,269,270,271,272,273)/p+4/t173-,174-,175-,176?,177-,178-,179?,180-,189+,190+,191+,192+,193+,194+,195+,196+,221-,222-,223-,224-/m1/s1
• InChIKey: CRPKTBDNLHSVPM-XOMWOIDESA-R
• XLogP: 26.06
• TPSA: 752.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 48
• Rotatable Bonds: 116
• Heavy Atoms: 285
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3912.97
LogP ≤ 5	26.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate?

The IUPAC name of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate (CID 159492301) is [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate.

What is the SMILES notation for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate?

The canonical SMILES for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate is Cc1cc(C[N+]2(CC(=O)CC(CCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)cc(C)c1OC(=O)CCc1cn(C(n2cc(CCC(=O)Oc3c(C)cc(C[N+]4(CC(=O)C[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)CC(Cc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]5(C)CO5)CCOCC4)cc3C)nn2)(n2cc(CCC(=O)Oc3c(C)cc(C[N+]4(CC(=O)C[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]5(C)CO5)CCOCC4)cc3C)nn2)n2cc(CCC(=O)Oc3c(C)cc(C[N+]4(CC(=O)C[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]5(C)CO5)CCOCC4)cc3C)nn2)nn1.

What is the InChIKey of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate?

The InChIKey is CRPKTBDNLHSVPM-XOMWOIDESA-R. The full InChI is InChI=1S/C225H292N24O36/c1-145(2)101-189(197(254)125-177(117-165-61-45-33-46-62-165)217(270)230-193(105-149(9)10)209(262)221(25)141-278-221)226-213(266)173(73-69-161-53-37-29-38-54-161)121-185(250)137-246(85-93-274-94-86-246)133-169-109-153(17)205(154(18)110-169)282-201(258)81-77-181-129-242(238-234-181)225(243-130-182(235-239-243)78-82-202(259)283-206-155(19)111-170(112-156(206)20)134-247(87-95-275-96-88-247)138-186(251)122-174(74-70-162-55-39-30-40-56-162)214(267)227-190(102-146(3)4)198(255)126-178(118-166-63-47-34-48-64-166)218(271)231-194(106-150(11)12)210(263)222(26)142-279-222,244-131-183(236-240-244)79-83-203(260)284-207-157(21)113-171(114-158(207)22)135-248(89-97-276-98-90-248)139-187(252)123-175(75-71-163-57-41-31-42-58-163)215(268)228-191(103-147(5)6)199(256)127-179(119-167-65-49-35-50-66-167)219(272)232-195(107-151(13)14)211(264)223(27)143-280-223)245-132-184(237-241-245)80-84-204(261)285-208-159(23)115-172(116-160(208)24)136-249(91-99-277-100-92-249)140-188(253)124-176(76-72-164-59-43-32-44-60-164)216(269)229-192(104-148(7)8)200(257)128-180(120-168-67-51-36-52-68-168)220(273)233-196(108-152(15)16)212(265)224(28)144-281-224/h29-68,109-116,129-132,145-152,173-180,189-196H,69-108,117-128,133-144H2,1-28H3,(H4-4,226,227,228,229,230,231,232,233,266,267,268,269,270,271,272,273)/p+4/t173-,174-,175-,176?,177-,178-,179?,180-,189+,190+,191+,192+,193+,194+,195+,196+,221-,222-,223-,224-/m1/s1.

What are the key properties of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate?

[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate has a molecular weight of 3912.97 g/mol, XLogP of 26.06, 116 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate is sourced from PubChem (CID 159492301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).